9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine

C52H36N2S2 — CID 58461923

IUPAC9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine
SMILESCc1cccc(N(c2c3ccccc3c(N(c3cccc(C)c3)c3cccc4c3sc3ccccc34)c3ccccc23)c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C52H36N2S2/c1-33-15-11-17-35(31-33)53(45-27-13-25-43-37-19-7-9-29-47(37)55-51(43)45)49-39-21-3-5-23-41(39)50(42-24-6-4-22-40(42)49)54(36-18-12-16-34(2)32-36)46-28-14-26-44-38-20-8-10-30-48(38)56-52(44)46/h3-32H,1-2H3
InChIKeyNIPHJCMKCBOFMB-UHFFFAOYSA-N
MW753.01 g/mol
LogP16.29
Rot. Bonds6

About 9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine

9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine (PubChem CID 58461923) has the molecular formula C52H36N2S2 and a molecular weight of 753.01 g/mol. Its IUPAC name is 9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine
PubChem CID58461923
Molecular FormulaC52H36N2S2
Molecular Weight753.01 g/mol
Exact Mass752.23
IUPAC Name9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine
SMILESCc1cccc(N(c2c3ccccc3c(N(c3cccc(C)c3)c3cccc4c3sc3ccccc34)c3ccccc23)c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C52H36N2S2/c1-33-15-11-17-35(31-33)53(45-27-13-25-43-37-19-7-9-29-47(37)55-51(43)45)49-39-21-3-5-23-41(39)50(42-24-6-4-22-40(42)49)54(36-18-12-16-34(2)32-36)46-28-14-26-44-38-20-8-10-30-48(38)56-52(44)46/h3-32H,1-2H3
InChIKeyNIPHJCMKCBOFMB-UHFFFAOYSA-N
XLogP16.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.01
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-(3-methylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-(4-phenylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-phenyl-N-pyren-1-yldibenzothiophen-4-amine
CID 165091303
N-(3-chlorophenyl)-N-phenyldibenzothiophen-4-amine
CID 134198312
5-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118604840
1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 170062740
4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine
CID 153498002
9-N,9-N,10-N,10-N-tetrakis(3-methylphenyl)phenanthrene-9,10-diamine
CID 20734448
N-methyl-N-(4-methylphenyl)dibenzothiophen-4-amine
CID 138652425
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
8-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(3-methylphenyl)dibenzothiophen-4-amine
CID 90371829
3-N,3-N-di(dibenzothiophen-2-yl)-1-N,5-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605072
1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605031
N-(3-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzothiophen-4-amine
CID 164962758

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine?
The IUPAC name of 9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine (CID 58461923) is 9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine?
The canonical SMILES for 9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine is Cc1cccc(N(c2c3ccccc3c(N(c3cccc(C)c3)c3cccc4c3sc3ccccc34)c3ccccc23)c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine?
The InChIKey is NIPHJCMKCBOFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2S2/c1-33-15-11-17-35(31-33)53(45-27-13-25-43-37-19-7-9-29-47(37)55-51(43)45)49-39-21-3-5-23-41(39)50(42-24-6-4-22-40(42)49)54(36-18-12-16-34(2)32-36)46-28-14-26-44-38-20-8-10-30-48(38)56-52(44)46/h3-32H,1-2H3.
What are the key properties of 9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine?
9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine has a molecular weight of 753.01 g/mol, XLogP of 16.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 58461923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).